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January 28, 2026
C5H5N3O
Datos Químicos de C5H5N3O
ID
44113
Molecular Scaffold
diwH@DpPRYgRhfxVjjjpeTY@aFpT@
Molecular Formula
C5H5N3O
Elemental Composition %
C: 35.7142857142857%
H: 35.7142857142857%
O: 7.14285714285714%
N: 21.4285714285714%
Weight
123.115
Programa de Cálculo
G16
SMILES
O=C(N1)N2[C@H]3[C@]1[N]C[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c9-5-7-4-3-2(1-6-4)8(3)5/h2-4,6H,1H2,(H,7,9)/t2-,3+,4-,8?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HGTQLDKBHXAXMX-WDCKMYKGSA-N